GENERAL INFO

Title: 000001172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 9 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1477.12934636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2762 -2.7249 -2.7730 5.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2192 -141.6690 -132.4541 2.0935 -8.2927 -12.4863

JOB |

Energies

Energy Value Units
SCF Done: -1477.12934665 Eh
Zero-point correction 0.240568 Eh
Thermal correction to Energy 0.262011 Eh
Thermal correction to Enthalpy 0.262956 Eh
Thermal correction to Gibbs Free Energy 0.187436 Eh
Sum of electronic and zero-point Energies -1476.888779 Eh
Sum of electronic and thermal Energies -1476.867335 Eh
Sum of electronic and thermal Enthalpies -1476.866391 Eh
Sum of electronic and thermal Free Energies -1476.941910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9839 3.1136 2.6917 5.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8952 -143.3286 -130.6306 -2.3048 8.3591 -11.1795

Report data Creative Commons License
This HTML file Creative Commons License